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NCID-ZINC04726120

 MMsINC code: MMs02398161
Type: Neutral
Formula: C13H18O8S
SMILES:   S(OC1C(O)C(O)C(O)C(O)C1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O8S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5,8-18H,1H3/t8-,9-,10+,11-,12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -1.39019  SlogP: -2.11298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15565  Sterimol/B1: 3.52503  Sterimol/B2: 3.69446  Sterimol/B3: 4.26357
  Sterimol/B4: 6.1332  Sterimol/L: 14.0393 
 
 Surface and Volume Properties
  Accessible surface: 501.031  Positive charged surface: 295.745  Negative charged surface: 205.286  Volume: 269.75
  Hydrophobic surface: 244.029  Hydrophilic surface: 257.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.